From 89ab5942537620af29c5ae861057d3fca5cebac0 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Fri, 20 Feb 2015 19:59:34 +0100 Subject: [PATCH] Added test output files forgotten in the previous commit --- .../converters/vasp/test/plotools/densmat.out | 10 ++ .../vasp/test/plotools/projortho.out | 115 ++++++++++++++++++ 2 files changed, 125 insertions(+) create mode 100644 python/converters/vasp/test/plotools/densmat.out create mode 100644 python/converters/vasp/test/plotools/projortho.out diff --git a/python/converters/vasp/test/plotools/densmat.out b/python/converters/vasp/test/plotools/densmat.out new file mode 100644 index 00000000..fddea444 --- /dev/null +++ b/python/converters/vasp/test/plotools/densmat.out @@ -0,0 +1,10 @@ +density matrix: [[[[ 2.71066432e-01 -1.07856040e-02 9.07814858e-03 -2.60324510e-01 + -2.14321077e-09] + [ -1.07856040e-02 2.97099774e-01 9.52322235e-02 -1.38848431e-02 + -1.97357976e-01] + [ 9.07814858e-03 9.52322235e-02 1.42730494e-01 4.53909162e-03 + -4.31946315e-02] + [ -2.60324510e-01 -1.38848431e-02 4.53909162e-03 2.95736883e-01 + 4.02728377e-02] + [ -2.14321077e-09 -1.97357976e-01 -4.31946315e-02 4.02728377e-02 + 2.35328545e-01]]]] diff --git a/python/converters/vasp/test/plotools/projortho.out b/python/converters/vasp/test/plotools/projortho.out new file mode 100644 index 00000000..622fe2b8 --- /dev/null +++ b/python/converters/vasp/test/plotools/projortho.out @@ -0,0 +1,115 @@ +pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]} +3 8 + 1 (2.5198055198e-08+0j) + 2 (2.51956215891e-08+0j) + 3 (-1.39707700703e-12+0j) + 4 (2.51956464581e-08+0j) + 5 (-9.58669992349e-14+0j) + 1 (0.423249542713+0j) + 2 (0.441459685564+0j) + 3 (5.45383349593e-10+0j) + 4 (0.441459536552+0j) + 5 (-5.07696386694e-15+0j) + 1 (-0.624317586422+0j) + 2 (0.299283236265+0j) + 3 (3.00651912255e-08+0j) + 4 (0.299281418324+0j) + 5 (-5.44629513472e-14+0j) + 1 (-2.9753928743e-07+0j) + 2 (-0.495364636183+0j) + 3 (1.61749496311e-14+0j) + 4 (0.495365083218+0j) + 5 (2.86656725024e-08+0j) + 1 (2.31630860326e-12+0j) + 2 (-2.07712407274e-08+0j) + 3 (6.79555596435e-05+0j) + 4 (2.07689296872e-08+0j) + 5 (-0.686951518059+0j) + 1 (-2.55608547661e-08+0j) + 2 (1.27339729872e-08+0j) + 3 (-0.749936163425+0j) + 4 (1.27377095538e-08+0j) + 5 (-6.18639533059e-05+0j) +3 8 + 1 (-7.42354511196e-10+0j) + 2 (-0.407458901405+0j) + 3 (-0.132825627923+0j) + 4 (-1.12258624618e-09+0j) + 5 (0.230060741305+0j) + 1 (-0.529840826988+0j) + 2 (1.02242869726e-09+0j) + 3 (1.47169805231e-08+0j) + 4 (0.529840826988+0j) + 5 (8.58095106082e-09+0j) + 1 (-5.59593660299e-09+0j) + 2 (-0.46026712656+0j) + 3 (-0.189698129892+0j) + 4 (-3.64733043767e-09+0j) + 5 (0.328566819429+0j) + 1 (-5.92653073284e-08+0j) + 2 (-0.511403858662+0j) + 3 (0.342116594315+0j) + 4 (-5.81566510505e-08+0j) + 5 (-0.592563331127+0j) + 1 (9.17969966707e-09+0j) + 2 (3.7528921637e-10+0j) + 3 (0.743389487267+0j) + 4 (-7.80711495452e-09+0j) + 5 (0.429196119308+0j) + 1 (-0.60352396965+0j) + 2 (5.06060757743e-07+0j) + 3 (1.02901012156e-07+0j) + 4 (-0.60352396965+0j) + 5 (-1.76288821763e-07+0j) +3 7 + 1 (-0.157831609249+0j) + 2 (0.157831639051+0j) + 3 (1.93573299612e-08+0j) + 4 (0.157831639051+0j) + 5 (5.40782289825e-14+0j) + 1 (-1.07380124348e-07+0j) + 2 (-0.227066069841+0j) + 3 (-1.22580686934e-07+0j) + 4 (0.227065965533+0j) + 5 (0.299297988415+0j) + 1 (0.115845791996+0j) + 2 (0.057922616601+0j) + 3 (0.13223952055+0j) + 4 (0.0579231306911+0j) + 5 (3.36705625159e-07+0j) + 1 (0.159106343985+0j) + 2 (0.0795532241464+0j) + 3 (-0.240490317345+0j) + 4 (0.0795530825853+0j) + 5 (1.18692518924e-07+0j) + 1 (3.98122104173e-08+0j) + 2 (-0.241537705064+0j) + 3 (-6.01558127755e-08+0j) + 4 (0.241537734866+0j) + 5 (-0.421558618546+0j) +3 7 + 1 (7.91286647317e-10+0j) + 2 (3.03037844818e-10+0j) + 3 (0.204362645745+0j) + 4 (4.89190632447e-10+0j) + 5 (-0.353966474533+0j) + 1 (9.13699960137e-09+0j) + 2 (1.0438577086e-10+0j) + 3 (-0.42577791214+0j) + 4 (-6.95880419954e-09+0j) + 5 (-0.245822981+0j) + 1 (0.368288576603+0j) + 2 (1.67113629601e-08+0j) + 3 (-1.44080747333e-10+0j) + 4 (0.365979760885+0j) + 5 (1.25375620996e-09+0j) + 1 (0.365983724594+0j) + 2 (-2.74820233237e-09+0j) + 3 (1.77222470032e-09+0j) + 4 (-0.368292748928+0j) + 5 (7.90098320103e-10+0j) + 1 (-3.99936368467e-08+0j) + 2 (0.546248733997+0j) + 3 (-2.91795543284e-09+0j) + 4 (-2.16134438347e-07+0j) + 5 (1.55786352707e-08+0j)